data_31054 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31054 _Entry.Title ; Structure of elevenin-Vc1 from venom of the Australian cone snail Conus victoriae ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-01 _Entry.Accession_date 2022-11-01 _Entry.Last_release_date 2022-11-28 _Entry.Original_release_date 2022-11-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 B. Krishnarjuna B. . . . 31054 2 P. Sunanda P. . . . 31054 3 R. Norton R. S. . . 31054 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 31054 Hormone-like . 31054 Venom . 31054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31054 spectral_peak_list 1 31054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 31054 '15N chemical shifts' 19 31054 '1H chemical shifts' 141 31054 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-09-06 . original BMRB . 31054 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8F04 'BMRB Entry Tracking System' 31054 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31054 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36827123 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Characterisation of Elevenin-Vc1 from the Venom of Conus victoriae: A Structural Analogue of alpha-Conotoxins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mar. Drugs' _Citation.Journal_name_full 'Marine drugs' _Citation.Journal_volume 21 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1660-3397 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 81 _Citation.Page_last 81 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Bankala Krishnarjuna B. . . . 31054 1 2 Punnepalli Sunanda P. . . . 31054 1 3 Jeffrey Seow J. . . . 31054 1 4 Han-Shen Tae H. S. . . 31054 1 5 Samuel Robinson S. D. . . 31054 1 6 Alessia Belgi A. . . . 31054 1 7 Andrea Robinson A. J. . . 31054 1 8 Helena Safavi-Hemami H. . . . 31054 1 9 David Adams D. J. . . 31054 1 10 Raymond Norton R. S. . . 31054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31054 _Assembly.ID 1 _Assembly.Name Elevenin-Vc1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31054 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RRIDCKVFVFAPICRGVAA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2125.605 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 31054 1 2 . ARG . 31054 1 3 . ILE . 31054 1 4 . ASP . 31054 1 5 . CYS . 31054 1 6 . LYS . 31054 1 7 . VAL . 31054 1 8 . PHE . 31054 1 9 . VAL . 31054 1 10 . PHE . 31054 1 11 . ALA . 31054 1 12 . PRO . 31054 1 13 . ILE . 31054 1 14 . CYS . 31054 1 15 . ARG . 31054 1 16 . GLY . 31054 1 17 . VAL . 31054 1 18 . ALA . 31054 1 19 . ALA . 31054 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 31054 1 . ARG 2 2 31054 1 . ILE 3 3 31054 1 . ASP 4 4 31054 1 . CYS 5 5 31054 1 . LYS 6 6 31054 1 . VAL 7 7 31054 1 . PHE 8 8 31054 1 . VAL 9 9 31054 1 . PHE 10 10 31054 1 . ALA 11 11 31054 1 . PRO 12 12 31054 1 . ILE 13 13 31054 1 . CYS 14 14 31054 1 . ARG 15 15 31054 1 . GLY 16 16 31054 1 . VAL 17 17 31054 1 . ALA 18 18 31054 1 . ALA 19 19 31054 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31054 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 319920 organism . 'Conus victoriae' 'Conus victoriae' . . Eukaryota Metazoa Conus victoriae . . . . . . . . . . . . . 31054 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31054 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31054 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31054 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.8 mM Elevenin-Cv1, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Elevenin-Cv1 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 31054 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31054 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.5 . pH 31054 1 pressure 1 . atm 31054 1 temperature 283 . K 31054 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31054 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31054 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31054 1 'data analysis' . 31054 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31054 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31054 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31054 2 'data analysis' . 31054 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31054 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31054 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31054 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31054 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31054 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31054 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31054 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'Avance 600' . 600 . . . 31054 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31054 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D proton' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31054 1 2 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31054 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31054 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31054 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31054 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31054 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31054 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.101329118 . . . . . 31054 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1 . . . . . 31054 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.25144953 . . . . . 31054 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31054 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D proton' . . . 31054 1 2 '2D DQF-COSY' . . . 31054 1 3 '2D 1H-1H TOCSY' . . . 31054 1 4 '2D 1H-1H NOESY' . . . 31054 1 5 '2D 1H-13C HSQC' . . . 31054 1 6 '2D 1H-15N HSQC' . . . 31054 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ARG HA H 1 4.033 0.002 . 1 . . . . A 1 ARG HA . 31054 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.901 0.003 . 2 . . . . A 1 ARG HB2 . 31054 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.724 0.000 . 2 . . . . A 1 ARG HB3 . 31054 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.643 0.000 . 2 . . . . A 1 ARG HG2 . 31054 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.610 0.000 . 2 . . . . A 1 ARG HG3 . 31054 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.207 0.000 . 1 . . . . A 1 ARG HD2 . 31054 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.207 0.000 . 1 . . . . A 1 ARG HD3 . 31054 1 8 . 1 . 1 1 1 ARG HE H 1 7.246 0.001 . 1 . . . . A 1 ARG HE . 31054 1 9 . 1 . 1 1 1 ARG NE N 15 84.188 0.000 . 1 . . . . A 1 ARG NE . 31054 1 10 . 1 . 1 2 2 ARG H H 1 8.868 0.002 . 1 . . . . A 2 ARG H . 31054 1 11 . 1 . 1 2 2 ARG HA H 1 4.386 0.001 . 1 . . . . A 2 ARG HA . 31054 1 12 . 1 . 1 2 2 ARG HB2 H 1 1.789 0.002 . 1 . . . . A 2 ARG HB2 . 31054 1 13 . 1 . 1 2 2 ARG HB3 H 1 1.789 0.002 . 1 . . . . A 2 ARG HB3 . 31054 1 14 . 1 . 1 2 2 ARG HG2 H 1 1.639 0.002 . 1 . . . . A 2 ARG HG2 . 31054 1 15 . 1 . 1 2 2 ARG HG3 H 1 1.639 0.002 . 1 . . . . A 2 ARG HG3 . 31054 1 16 . 1 . 1 2 2 ARG HD2 H 1 3.199 0.000 . 1 . . . . A 2 ARG HD2 . 31054 1 17 . 1 . 1 2 2 ARG HD3 H 1 3.199 0.000 . 1 . . . . A 2 ARG HD3 . 31054 1 18 . 1 . 1 2 2 ARG HE H 1 7.277 0.001 . 1 . . . . A 2 ARG HE . 31054 1 19 . 1 . 1 2 2 ARG CA C 13 56.133 0.000 . 1 . . . . A 2 ARG CA . 31054 1 20 . 1 . 1 2 2 ARG N N 15 124.723 0.000 . 1 . . . . A 2 ARG N . 31054 1 21 . 1 . 1 2 2 ARG NE N 15 84.511 0.000 . 1 . . . . A 2 ARG NE . 31054 1 22 . 1 . 1 3 3 ILE H H 1 8.411 0.001 . 1 . . . . A 3 ILE H . 31054 1 23 . 1 . 1 3 3 ILE HA H 1 4.036 0.000 . 1 . . . . A 3 ILE HA . 31054 1 24 . 1 . 1 3 3 ILE HB H 1 1.723 0.003 . 1 . . . . A 3 ILE HB . 31054 1 25 . 1 . 1 3 3 ILE HG12 H 1 1.060 0.002 . 2 . . . . A 3 ILE HG12 . 31054 1 26 . 1 . 1 3 3 ILE HG13 H 1 1.363 0.002 . 2 . . . . A 3 ILE HG13 . 31054 1 27 . 1 . 1 3 3 ILE HG21 H 1 0.749 0.001 . 1 . . . . A 3 ILE HG21 . 31054 1 28 . 1 . 1 3 3 ILE HG22 H 1 0.749 0.001 . 1 . . . . A 3 ILE HG22 . 31054 1 29 . 1 . 1 3 3 ILE HG23 H 1 0.749 0.001 . 1 . . . . A 3 ILE HG23 . 31054 1 30 . 1 . 1 3 3 ILE HD11 H 1 0.667 0.001 . 1 . . . . A 3 ILE HD11 . 31054 1 31 . 1 . 1 3 3 ILE HD12 H 1 0.667 0.001 . 1 . . . . A 3 ILE HD12 . 31054 1 32 . 1 . 1 3 3 ILE HD13 H 1 0.667 0.001 . 1 . . . . A 3 ILE HD13 . 31054 1 33 . 1 . 1 3 3 ILE CG2 C 13 17.274 0.000 . 1 . . . . A 3 ILE CG2 . 31054 1 34 . 1 . 1 3 3 ILE CD1 C 13 12.765 0.000 . 1 . . . . A 3 ILE CD1 . 31054 1 35 . 1 . 1 3 3 ILE N N 15 124.426 0.000 . 1 . . . . A 3 ILE N . 31054 1 36 . 1 . 1 4 4 ASP H H 1 8.540 0.001 . 1 . . . . A 4 ASP H . 31054 1 37 . 1 . 1 4 4 ASP HA H 1 4.697 0.002 . 1 . . . . A 4 ASP HA . 31054 1 38 . 1 . 1 4 4 ASP HB2 H 1 2.622 0.001 . 1 . . . . A 4 ASP HB2 . 31054 1 39 . 1 . 1 4 4 ASP HB3 H 1 3.073 0.002 . 1 . . . . A 4 ASP HB3 . 31054 1 40 . 1 . 1 4 4 ASP CA C 13 52.979 0.000 . 1 . . . . A 4 ASP CA . 31054 1 41 . 1 . 1 4 4 ASP N N 15 124.516 0.000 . 1 . . . . A 4 ASP N . 31054 1 42 . 1 . 1 5 5 CYS H H 1 8.895 0.002 . 1 . . . . A 5 CYS H . 31054 1 43 . 1 . 1 5 5 CYS HA H 1 4.691 0.002 . 1 . . . . A 5 CYS HA . 31054 1 44 . 1 . 1 5 5 CYS HB2 H 1 2.841 0.000 . 1 . . . . A 5 CYS HB2 . 31054 1 45 . 1 . 1 5 5 CYS HB3 H 1 3.222 0.002 . 1 . . . . A 5 CYS HB3 . 31054 1 46 . 1 . 1 5 5 CYS CA C 13 55.332 0.000 . 1 . . . . A 5 CYS CA . 31054 1 47 . 1 . 1 5 5 CYS N N 15 125.302 0.000 . 1 . . . . A 5 CYS N . 31054 1 48 . 1 . 1 6 6 LYS H H 1 8.580 0.001 . 1 . . . . A 6 LYS H . 31054 1 49 . 1 . 1 6 6 LYS HA H 1 4.155 0.002 . 1 . . . . A 6 LYS HA . 31054 1 50 . 1 . 1 6 6 LYS HB2 H 1 1.950 0.000 . 2 . . . . A 6 LYS HB2 . 31054 1 51 . 1 . 1 6 6 LYS HB3 H 1 1.825 0.001 . 2 . . . . A 6 LYS HB3 . 31054 1 52 . 1 . 1 6 6 LYS HG2 H 1 1.389 0.001 . 2 . . . . A 6 LYS HG2 . 31054 1 53 . 1 . 1 6 6 LYS HG3 H 1 1.499 0.001 . 2 . . . . A 6 LYS HG3 . 31054 1 54 . 1 . 1 6 6 LYS HD2 H 1 1.682 0.000 . 1 . . . . A 6 LYS HD2 . 31054 1 55 . 1 . 1 6 6 LYS HD3 H 1 1.682 0.000 . 1 . . . . A 6 LYS HD3 . 31054 1 56 . 1 . 1 6 6 LYS HE2 H 1 2.988 0.001 . 1 . . . . A 6 LYS HE2 . 31054 1 57 . 1 . 1 6 6 LYS HE3 H 1 2.988 0.001 . 1 . . . . A 6 LYS HE3 . 31054 1 58 . 1 . 1 6 6 LYS HZ1 H 1 7.595 0.003 . 1 . . . . A 6 LYS HZ1 . 31054 1 59 . 1 . 1 6 6 LYS HZ2 H 1 7.595 0.003 . 1 . . . . A 6 LYS HZ2 . 31054 1 60 . 1 . 1 6 6 LYS HZ3 H 1 7.595 0.003 . 1 . . . . A 6 LYS HZ3 . 31054 1 61 . 1 . 1 6 6 LYS CA C 13 57.830 0.000 . 1 . . . . A 6 LYS CA . 31054 1 62 . 1 . 1 6 6 LYS CD C 13 28.783 0.000 . 1 . . . . A 6 LYS CD . 31054 1 63 . 1 . 1 6 6 LYS N N 15 119.102 0.000 . 1 . . . . A 6 LYS N . 31054 1 64 . 1 . 1 7 7 VAL H H 1 7.251 0.002 . 1 . . . . A 7 VAL H . 31054 1 65 . 1 . 1 7 7 VAL HA H 1 3.835 0.002 . 1 . . . . A 7 VAL HA . 31054 1 66 . 1 . 1 7 7 VAL HB H 1 1.761 0.004 . 1 . . . . A 7 VAL HB . 31054 1 67 . 1 . 1 7 7 VAL HG11 H 1 0.314 0.001 . 2 . . . . A 7 VAL HG11 . 31054 1 68 . 1 . 1 7 7 VAL HG12 H 1 0.314 0.001 . 2 . . . . A 7 VAL HG12 . 31054 1 69 . 1 . 1 7 7 VAL HG13 H 1 0.314 0.001 . 2 . . . . A 7 VAL HG13 . 31054 1 70 . 1 . 1 7 7 VAL HG21 H 1 0.791 0.002 . 2 . . . . A 7 VAL HG21 . 31054 1 71 . 1 . 1 7 7 VAL HG22 H 1 0.791 0.002 . 2 . . . . A 7 VAL HG22 . 31054 1 72 . 1 . 1 7 7 VAL HG23 H 1 0.791 0.002 . 2 . . . . A 7 VAL HG23 . 31054 1 73 . 1 . 1 7 7 VAL CA C 13 63.693 0.000 . 1 . . . . A 7 VAL CA . 31054 1 74 . 1 . 1 7 7 VAL CB C 13 33.567 0.000 . 1 . . . . A 7 VAL CB . 31054 1 75 . 1 . 1 7 7 VAL CG1 C 13 20.464 0.000 . 2 . . . . A 7 VAL CG1 . 31054 1 76 . 1 . 1 7 7 VAL CG2 C 13 21.108 0.000 . 2 . . . . A 7 VAL CG2 . 31054 1 77 . 1 . 1 8 8 PHE H H 1 8.231 0.002 . 1 . . . . A 8 PHE H . 31054 1 78 . 1 . 1 8 8 PHE HA H 1 4.716 0.001 . 1 . . . . A 8 PHE HA . 31054 1 79 . 1 . 1 8 8 PHE HB2 H 1 2.710 0.002 . 1 . . . . A 8 PHE HB2 . 31054 1 80 . 1 . 1 8 8 PHE HB3 H 1 3.177 0.002 . 1 . . . . A 8 PHE HB3 . 31054 1 81 . 1 . 1 8 8 PHE HD1 H 1 7.367 0.002 . 1 . . . . A 8 PHE HD1 . 31054 1 82 . 1 . 1 8 8 PHE HD2 H 1 7.367 0.002 . 1 . . . . A 8 PHE HD2 . 31054 1 83 . 1 . 1 8 8 PHE HE1 H 1 7.417 0.002 . 1 . . . . A 8 PHE HE1 . 31054 1 84 . 1 . 1 8 8 PHE HE2 H 1 7.417 0.002 . 1 . . . . A 8 PHE HE2 . 31054 1 85 . 1 . 1 8 8 PHE CA C 13 57.346 0.000 . 1 . . . . A 8 PHE CA . 31054 1 86 . 1 . 1 8 8 PHE CE1 C 13 131.528 0.000 . 1 . . . . A 8 PHE CE1 . 31054 1 87 . 1 . 1 8 8 PHE CE2 C 13 131.528 0.000 . 1 . . . . A 8 PHE CE2 . 31054 1 88 . 1 . 1 8 8 PHE N N 15 123.031 0.000 . 1 . . . . A 8 PHE N . 31054 1 89 . 1 . 1 9 9 VAL H H 1 6.951 0.001 . 1 . . . . A 9 VAL H . 31054 1 90 . 1 . 1 9 9 VAL HA H 1 3.750 0.001 . 1 . . . . A 9 VAL HA . 31054 1 91 . 1 . 1 9 9 VAL HB H 1 1.825 0.004 . 1 . . . . A 9 VAL HB . 31054 1 92 . 1 . 1 9 9 VAL HG11 H 1 0.609 0.003 . 2 . . . . A 9 VAL HG11 . 31054 1 93 . 1 . 1 9 9 VAL HG12 H 1 0.609 0.003 . 2 . . . . A 9 VAL HG12 . 31054 1 94 . 1 . 1 9 9 VAL HG13 H 1 0.609 0.003 . 2 . . . . A 9 VAL HG13 . 31054 1 95 . 1 . 1 9 9 VAL HG21 H 1 0.463 0.002 . 2 . . . . A 9 VAL HG21 . 31054 1 96 . 1 . 1 9 9 VAL HG22 H 1 0.463 0.002 . 2 . . . . A 9 VAL HG22 . 31054 1 97 . 1 . 1 9 9 VAL HG23 H 1 0.463 0.002 . 2 . . . . A 9 VAL HG23 . 31054 1 98 . 1 . 1 9 9 VAL CA C 13 63.802 0.000 . 1 . . . . A 9 VAL CA . 31054 1 99 . 1 . 1 9 9 VAL CG1 C 13 20.796 0.000 . 2 . . . . A 9 VAL CG1 . 31054 1 100 . 1 . 1 9 9 VAL CG2 C 13 19.377 0.000 . 2 . . . . A 9 VAL CG2 . 31054 1 101 . 1 . 1 9 9 VAL N N 15 113.580 0.000 . 1 . . . . A 9 VAL N . 31054 1 102 . 1 . 1 10 10 PHE H H 1 8.259 0.001 . 1 . . . . A 10 PHE H . 31054 1 103 . 1 . 1 10 10 PHE HA H 1 4.665 0.001 . 1 . . . . A 10 PHE HA . 31054 1 104 . 1 . 1 10 10 PHE HB2 H 1 2.975 0.002 . 1 . . . . A 10 PHE HB2 . 31054 1 105 . 1 . 1 10 10 PHE HB3 H 1 3.373 0.000 . 1 . . . . A 10 PHE HB3 . 31054 1 106 . 1 . 1 10 10 PHE HD1 H 1 7.256 0.002 . 1 . . . . A 10 PHE HD1 . 31054 1 107 . 1 . 1 10 10 PHE HD2 H 1 7.256 0.002 . 1 . . . . A 10 PHE HD2 . 31054 1 108 . 1 . 1 10 10 PHE HE1 H 1 7.356 0.001 . 1 . . . . A 10 PHE HE1 . 31054 1 109 . 1 . 1 10 10 PHE HE2 H 1 7.356 0.001 . 1 . . . . A 10 PHE HE2 . 31054 1 110 . 1 . 1 10 10 PHE CA C 13 56.529 0.000 . 1 . . . . A 10 PHE CA . 31054 1 111 . 1 . 1 10 10 PHE CD1 C 13 131.525 0.000 . 1 . . . . A 10 PHE CD1 . 31054 1 112 . 1 . 1 10 10 PHE CD2 C 13 131.525 0.000 . 1 . . . . A 10 PHE CD2 . 31054 1 113 . 1 . 1 10 10 PHE N N 15 116.393 0.000 . 1 . . . . A 10 PHE N . 31054 1 114 . 1 . 1 11 11 ALA H H 1 7.751 0.001 . 1 . . . . A 11 ALA H . 31054 1 115 . 1 . 1 11 11 ALA HA H 1 4.552 0.003 . 1 . . . . A 11 ALA HA . 31054 1 116 . 1 . 1 11 11 ALA HB1 H 1 1.492 0.001 . 1 . . . . A 11 ALA HB1 . 31054 1 117 . 1 . 1 11 11 ALA HB2 H 1 1.492 0.001 . 1 . . . . A 11 ALA HB2 . 31054 1 118 . 1 . 1 11 11 ALA HB3 H 1 1.492 0.001 . 1 . . . . A 11 ALA HB3 . 31054 1 119 . 1 . 1 11 11 ALA CA C 13 51.304 0.000 . 1 . . . . A 11 ALA CA . 31054 1 120 . 1 . 1 11 11 ALA CB C 13 18.014 0.000 . 1 . . . . A 11 ALA CB . 31054 1 121 . 1 . 1 11 11 ALA N N 15 126.848 0.000 . 1 . . . . A 11 ALA N . 31054 1 122 . 1 . 1 12 12 PRO HA H 1 4.174 0.002 . 1 . . . . A 12 PRO HA . 31054 1 123 . 1 . 1 12 12 PRO HB2 H 1 2.362 0.001 . 2 . . . . A 12 PRO HB2 . 31054 1 124 . 1 . 1 12 12 PRO HB3 H 1 2.022 0.001 . 2 . . . . A 12 PRO HB3 . 31054 1 125 . 1 . 1 12 12 PRO HG2 H 1 2.210 0.002 . 2 . . . . A 12 PRO HG2 . 31054 1 126 . 1 . 1 12 12 PRO HG3 H 1 2.068 0.001 . 2 . . . . A 12 PRO HG3 . 31054 1 127 . 1 . 1 12 12 PRO HD2 H 1 4.011 0.001 . 2 . . . . A 12 PRO HD2 . 31054 1 128 . 1 . 1 12 12 PRO HD3 H 1 3.829 0.003 . 2 . . . . A 12 PRO HD3 . 31054 1 129 . 1 . 1 12 12 PRO CA C 13 66.185 0.000 . 1 . . . . A 12 PRO CA . 31054 1 130 . 1 . 1 12 12 PRO CB C 13 31.777 0.003 . 1 . . . . A 12 PRO CB . 31054 1 131 . 1 . 1 12 12 PRO CG C 13 27.472 0.002 . 1 . . . . A 12 PRO CG . 31054 1 132 . 1 . 1 12 12 PRO CD C 13 50.258 0.000 . 1 . . . . A 12 PRO CD . 31054 1 133 . 1 . 1 13 13 ILE H H 1 8.015 0.001 . 1 . . . . A 13 ILE H . 31054 1 134 . 1 . 1 13 13 ILE HA H 1 4.253 0.001 . 1 . . . . A 13 ILE HA . 31054 1 135 . 1 . 1 13 13 ILE HB H 1 1.937 0.002 . 1 . . . . A 13 ILE HB . 31054 1 136 . 1 . 1 13 13 ILE HG12 H 1 1.328 0.003 . 2 . . . . A 13 ILE HG12 . 31054 1 137 . 1 . 1 13 13 ILE HG13 H 1 1.518 0.001 . 2 . . . . A 13 ILE HG13 . 31054 1 138 . 1 . 1 13 13 ILE HG21 H 1 0.923 0.002 . 1 . . . . A 13 ILE HG21 . 31054 1 139 . 1 . 1 13 13 ILE HG22 H 1 0.923 0.002 . 1 . . . . A 13 ILE HG22 . 31054 1 140 . 1 . 1 13 13 ILE HG23 H 1 0.923 0.002 . 1 . . . . A 13 ILE HG23 . 31054 1 141 . 1 . 1 13 13 ILE HD11 H 1 0.922 0.002 . 1 . . . . A 13 ILE HD11 . 31054 1 142 . 1 . 1 13 13 ILE HD12 H 1 0.922 0.002 . 1 . . . . A 13 ILE HD12 . 31054 1 143 . 1 . 1 13 13 ILE HD13 H 1 0.922 0.002 . 1 . . . . A 13 ILE HD13 . 31054 1 144 . 1 . 1 13 13 ILE CA C 13 62.104 0.000 . 1 . . . . A 13 ILE CA . 31054 1 145 . 1 . 1 13 13 ILE N N 15 114.528 0.000 . 1 . . . . A 13 ILE N . 31054 1 146 . 1 . 1 14 14 CYS H H 1 7.959 0.002 . 1 . . . . A 14 CYS H . 31054 1 147 . 1 . 1 14 14 CYS HA H 1 4.745 0.002 . 1 . . . . A 14 CYS HA . 31054 1 148 . 1 . 1 14 14 CYS HB2 H 1 2.987 0.001 . 1 . . . . A 14 CYS HB2 . 31054 1 149 . 1 . 1 14 14 CYS HB3 H 1 3.193 0.004 . 1 . . . . A 14 CYS HB3 . 31054 1 150 . 1 . 1 14 14 CYS CA C 13 54.896 0.000 . 1 . . . . A 14 CYS CA . 31054 1 151 . 1 . 1 14 14 CYS N N 15 120.060 0.000 . 1 . . . . A 14 CYS N . 31054 1 152 . 1 . 1 15 15 ARG H H 1 7.804 0.001 . 1 . . . . A 15 ARG H . 31054 1 153 . 1 . 1 15 15 ARG HA H 1 4.342 0.002 . 1 . . . . A 15 ARG HA . 31054 1 154 . 1 . 1 15 15 ARG HB2 H 1 1.962 0.002 . 2 . . . . A 15 ARG HB2 . 31054 1 155 . 1 . 1 15 15 ARG HB3 H 1 1.849 0.001 . 2 . . . . A 15 ARG HB3 . 31054 1 156 . 1 . 1 15 15 ARG HG2 H 1 1.700 0.001 . 1 . . . . A 15 ARG HG2 . 31054 1 157 . 1 . 1 15 15 ARG HG3 H 1 1.700 0.001 . 1 . . . . A 15 ARG HG3 . 31054 1 158 . 1 . 1 15 15 ARG HD2 H 1 3.213 0.004 . 1 . . . . A 15 ARG HD2 . 31054 1 159 . 1 . 1 15 15 ARG HD3 H 1 3.213 0.004 . 1 . . . . A 15 ARG HD3 . 31054 1 160 . 1 . 1 15 15 ARG HE H 1 7.243 0.002 . 1 . . . . A 15 ARG HE . 31054 1 161 . 1 . 1 15 15 ARG CA C 13 56.736 0.000 . 1 . . . . A 15 ARG CA . 31054 1 162 . 1 . 1 15 15 ARG N N 15 121.362 0.000 . 1 . . . . A 15 ARG N . 31054 1 163 . 1 . 1 15 15 ARG NE N 15 84.139 0.000 . 1 . . . . A 15 ARG NE . 31054 1 164 . 1 . 1 16 16 GLY H H 1 8.444 0.001 . 1 . . . . A 16 GLY H . 31054 1 165 . 1 . 1 16 16 GLY HA2 H 1 3.932 0.003 . 2 . . . . A 16 GLY HA2 . 31054 1 166 . 1 . 1 16 16 GLY HA3 H 1 4.007 0.001 . 2 . . . . A 16 GLY HA3 . 31054 1 167 . 1 . 1 16 16 GLY CA C 13 45.421 0.000 . 1 . . . . A 16 GLY CA . 31054 1 168 . 1 . 1 16 16 GLY N N 15 110.037 0.000 . 1 . . . . A 16 GLY N . 31054 1 169 . 1 . 1 17 17 VAL H H 1 7.830 0.002 . 1 . . . . A 17 VAL H . 31054 1 170 . 1 . 1 17 17 VAL HA H 1 4.134 0.001 . 1 . . . . A 17 VAL HA . 31054 1 171 . 1 . 1 17 17 VAL HB H 1 2.082 0.000 . 1 . . . . A 17 VAL HB . 31054 1 172 . 1 . 1 17 17 VAL HG11 H 1 0.940 0.002 . 2 . . . . A 17 VAL HG11 . 31054 1 173 . 1 . 1 17 17 VAL HG12 H 1 0.940 0.002 . 2 . . . . A 17 VAL HG12 . 31054 1 174 . 1 . 1 17 17 VAL HG13 H 1 0.940 0.002 . 2 . . . . A 17 VAL HG13 . 31054 1 175 . 1 . 1 17 17 VAL HG21 H 1 0.922 0.002 . 2 . . . . A 17 VAL HG21 . 31054 1 176 . 1 . 1 17 17 VAL HG22 H 1 0.922 0.002 . 2 . . . . A 17 VAL HG22 . 31054 1 177 . 1 . 1 17 17 VAL HG23 H 1 0.922 0.002 . 2 . . . . A 17 VAL HG23 . 31054 1 178 . 1 . 1 17 17 VAL CA C 13 61.954 0.000 . 1 . . . . A 17 VAL CA . 31054 1 179 . 1 . 1 17 17 VAL N N 15 119.125 0.000 . 1 . . . . A 17 VAL N . 31054 1 180 . 1 . 1 18 18 ALA H H 1 8.464 0.001 . 1 . . . . A 18 ALA H . 31054 1 181 . 1 . 1 18 18 ALA HA H 1 4.318 0.001 . 1 . . . . A 18 ALA HA . 31054 1 182 . 1 . 1 18 18 ALA HB1 H 1 1.380 0.002 . 1 . . . . A 18 ALA HB1 . 31054 1 183 . 1 . 1 18 18 ALA HB2 H 1 1.380 0.002 . 1 . . . . A 18 ALA HB2 . 31054 1 184 . 1 . 1 18 18 ALA HB3 H 1 1.380 0.002 . 1 . . . . A 18 ALA HB3 . 31054 1 185 . 1 . 1 18 18 ALA CA C 13 52.228 0.000 . 1 . . . . A 18 ALA CA . 31054 1 186 . 1 . 1 18 18 ALA CB C 13 19.064 0.000 . 1 . . . . A 18 ALA CB . 31054 1 187 . 1 . 1 18 18 ALA N N 15 128.629 0.000 . 1 . . . . A 18 ALA N . 31054 1 188 . 1 . 1 19 19 ALA H H 1 7.988 0.002 . 1 . . . . A 19 ALA H . 31054 1 189 . 1 . 1 19 19 ALA HA H 1 4.093 0.000 . 1 . . . . A 19 ALA HA . 31054 1 190 . 1 . 1 19 19 ALA HB1 H 1 1.323 0.001 . 1 . . . . A 19 ALA HB1 . 31054 1 191 . 1 . 1 19 19 ALA HB2 H 1 1.323 0.001 . 1 . . . . A 19 ALA HB2 . 31054 1 192 . 1 . 1 19 19 ALA HB3 H 1 1.323 0.001 . 1 . . . . A 19 ALA HB3 . 31054 1 193 . 1 . 1 19 19 ALA CA C 13 53.606 0.000 . 1 . . . . A 19 ALA CA . 31054 1 194 . 1 . 1 19 19 ALA CB C 13 20.069 0.000 . 1 . . . . A 19 ALA CB . 31054 1 195 . 1 . 1 19 19 ALA N N 15 129.241 0.000 . 1 . . . . A 19 ALA N . 31054 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 31054 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; 5 CYSS H 5 CYSS HA 2.79 #peak 1 5 CYSS H 5 CYSS HB2 3.29 #peak 2 5 CYSS H 5 CYSS HB3 3.71 #peak 3 4 ASP HB2 5 CYSS H 4.46 #peak 5 4 ASP HB3 5 CYSS H 4.79 #peak 6 4 ASP H 4 ASP HB3 3.60 #peak 8 4 ASP H 4 ASP HB2 3.60 #peak 9 4 ASP HA 5 CYSS H 2.79 #peak 10 3 ILE HA 4 ASP HB2 5.00 #peak 12 3 ILE H 3 ILE HG12 4.21 #peak 15 3 ILE H 3 ILE HB 3.46 #peak 16 3 ILE QG2 8 PHE HB2 4.17 #peak 20 3 ILE H 3 ILE HG13 4.21 #peak 23 3 ILE QG2 3 ILE HG12 4.18 #peak 27 3 ILE QG2 3 ILE HG13 4.18 #peak 29 3 ILE HB 3 ILE QD1 3.94 #peak 30 3 ILE HG12 4 ASP H 5.18 #peak 31 3 ILE HG13 4 ASP H 5.18 #peak 32 3 ILE HB 4 ASP H 4.09 #peak 33 3 ILE H 3 ILE QD1 4.94 #peak 34 3 ILE H 3 ILE QG2 4.06 #peak 35 3 ILE QG2 4 ASP H 4.19 #peak 36 3 ILE QD1 4 ASP H 5.47 #peak 37 3 ILE QG2 5 CYSS H 5.13 #peak 38 2 ARG HA 3 ILE H 3.00 #peak 39 2 ARG H 2 ARG QB 4.05 #peak 41 2 ARG H 2 ARG QG 4.43 #peak 42 2 ARG QG 3 ILE H 4.38 #peak 45 2 ARG QB 3 ILE H 4.21 #peak 46 1 ARG HA 2 ARG H 3.57 #peak 48 6 LYS H 6 LYS HB2 3.86 #peak 55 6 LYS H 6 LYS QD 5.16 #peak 58 6 LYS H 6 LYS HG2 4.57 #peak 59 6 LYS H 6 LYS HG3 4.57 #peak 60 5 CYSS HB3 6 LYS H 4.73 #peak 61 5 CYSS HB2 6 LYS H 4.61 #peak 62 4 ASP HB3 6 LYS H 4.95 #peak 63 7 VAL HA 7 VAL QG1 3.64 #peak 66 7 VAL HA 7 VAL QG2 3.64 #peak 67 7 VAL H 7 VAL QG1 4.91 #peak 70 9 VAL QG1 10 PHE QD 4.77 #peak 71 7 VAL H 7 VAL QG2 4.91 #peak 72 8 PHE H 8 PHE HB3 4.00 #peak 76 7 VAL HB 8 PHE H 3.52 #peak 81 7 VAL QG1 8 PHE H 4.43 #peak 82 7 VAL QG2 8 PHE H 4.43 #peak 83 4 ASP HB3 8 PHE H 5.11 #peak 85 9 VAL HA 9 VAL QG1 3.80 #peak 137 9 VAL H 9 VAL QG1 3.99 #peak 93 9 VAL H 9 VAL QG2 3.99 #peak 94 8 PHE HB3 9 VAL H 5.50 #peak 96 8 PHE HB2 9 VAL H 5.43 #peak 97 9 VAL QG2 10 PHE QD 4.77 #peak 98 10 PHE H 10 PHE HB2 3.84 #peak 101 9 VAL QG2 10 PHE H 4.82 #peak 103 9 VAL QG1 10 PHE H 4.82 #peak 104 10 PHE H 11 ALA QB 5.10 #peak 105 9 VAL HB 10 PHE H 4.56 #peak 460 11 ALA H 11 ALA QB 3.14 #peak 110 10 PHE HB2 11 ALA H 4.07 #peak 111 10 PHE HB3 11 ALA H 4.90 #peak 112 8 PHE HB3 11 ALA H 4.20 #peak 113 8 PHE HB2 11 ALA H 5.07 #peak 114 11 ALA H 12 PRO HD3 5.38 #peak 116 11 ALA H 12 PRO HD2 5.38 #peak 117 11 ALA HA 12 PRO HD3 3.80 #peak 402 8 PHE HB3 11 ALA QB 3.58 #peak 131 10 PHE HB2 11 ALA QB 4.17 #peak 132 8 PHE HB2 11 ALA QB 4.19 #peak 133 6 LYS HA 9 VAL QG2 5.21 #peak 136 9 VAL HA 9 VAL QG2 3.80 #peak 138 3 ILE QD1 11 ALA QB 3.75 #peak 139 3 ILE QG2 11 ALA QB 3.94 #peak 140 3 ILE QD1 13 ILE QG2 3.67 #peak 141 13 ILE H 13 ILE HB 3.22 #peak 144 13 ILE H 13 ILE HG13 3.90 #peak 150 13 ILE H 13 ILE HG12 3.90 #peak 151 12 PRO HD3 13 ILE H 4.98 #peak 155 12 PRO HD2 13 ILE H 4.98 #peak 156 11 ALA HA 13 ILE H 5.11 #peak 158 14 CYSS H 14 CYSS HB3 3.91 #peak 160 14 CYSS H 14 CYSS HB2 3.48 #peak 161 13 ILE HB 14 CYSS H 4.60 #peak 163 13 ILE QG2 14 CYSS H 3.81 #peak 165 12 PRO HA 14 CYSS H 4.98 #peak 166 14 CYSS H 15 ARG H 3.31 #peak 168 10 PHE H 11 ALA H 3.34 #peak 172 7 VAL H 8 PHE H 3.34 #peak 173 4 ASP H 5 CYSS H 4.79 #peak 178 5 CYSS H 6 LYS H 3.78 #peak 179 6 LYS H 8 PHE H 4.69 #peak 180 18 ALA H 19 ALA H 4.55 #peak 249 8 PHE H 8 PHE QE 4.68 #peak 184 4 ASP H 8 PHE QE 4.91 #peak 186 4 ASP H 8 PHE QD 4.26 #peak 187 9 VAL H 10 PHE H 4.20 #peak 190 6 LYS H 7 VAL H 3.40 #peak 176 14 CYSS HB2 15 ARG H 4.38 #peak 194 14 CYSS HB3 15 ARG H 4.54 #peak 195 15 ARG H 15 ARG HB2 3.93 #peak 196 13 ILE HA 15 ARG H 4.89 #peak 199 12 PRO HA 15 ARG H 4.74 #peak 200 15 ARG HA 15 ARG QD 4.59 #peak 204 9 VAL HA 14 CYSS HB3 4.22 #peak 205 9 VAL HA 14 CYSS HB2 4.56 #peak 206 3 ILE QG2 8 PHE HB3 4.35 #peak 208 4 ASP HB3 7 VAL QG2 5.50 #peak 209 3 ILE QD1 8 PHE HB3 4.62 #peak 210 3 ILE QD1 8 PHE HB2 4.54 #peak 211 13 ILE QD1 15 ARG QD 4.36 #peak 212 4 ASP HB3 7 VAL HB 4.52 #peak 213 3 ILE HB 13 ILE QG2 4.11 #peak 218 15 ARG H 16 GLY H 3.49 #peak 171 15 ARG QG 16 GLY H 4.67 #peak 223 15 ARG HB3 16 GLY H 4.73 #peak 224 15 ARG HB2 16 GLY H 4.73 #peak 225 13 ILE QG2 16 GLY H 4.88 #peak 226 17 VAL H 17 VAL QG1 3.92 #peak 241 17 VAL H 17 VAL HB 3.82 #peak 232 17 VAL HA 18 ALA H 3.10 #peak 234 17 VAL HB 18 ALA H 4.27 #peak 235 18 ALA H 18 ALA QB 3.68 #peak 236 17 VAL QG2 18 ALA H 4.16 #peak 237 17 VAL QG1 18 ALA H 4.16 #peak 238 17 VAL H 17 VAL QG2 3.92 #peak 230 16 GLY H 17 VAL H 3.55 #peak 248 8 PHE HA 8 PHE QD 3.62 #peak 252 4 ASP HB3 8 PHE QE 5.00 #peak 256 4 ASP HB3 8 PHE QD 4.44 #peak 257 7 VAL HB 8 PHE QE 4.61 #peak 258 7 VAL HB 8 PHE QD 4.01 #peak 259 8 PHE QD 11 ALA QB 4.63 #peak 260 8 PHE QE 11 ALA QB 5.40 #peak 261 3 ILE HG13 8 PHE QD 5.26 #peak 262 3 ILE HG12 8 PHE QD 5.26 #peak 263 3 ILE QG2 8 PHE QE 4.84 #peak 264 3 ILE QG2 8 PHE QD 4.24 #peak 265 7 VAL QG1 8 PHE QD 4.64 #peak 266 7 VAL QG1 8 PHE QE 5.03 #peak 267 3 ILE QD1 8 PHE QD 4.64 #peak 268 3 ILE QD1 8 PHE QE 5.35 #peak 269 9 VAL QG1 11 ALA H 5.50 #peak 271 3 ILE HA 8 PHE QE 5.47 #peak 273 3 ILE HA 8 PHE QD 5.16 #peak 274 10 PHE QD 11 ALA H 5.27 #peak 275 9 VAL H 11 ALA H 5.35 #peak 276 8 PHE QD 11 ALA H 5.26 #peak 280 5 CYSS H 7 VAL H 5.27 #peak 281 14 CYSS H 16 GLY H 5.40 #peak 285 10 PHE HA 10 PHE QD 3.49 #peak 290 4 ASP HB2 8 PHE QD 4.98 #peak 296 4 ASP HB2 8 PHE QE 5.50 #peak 297 9 VAL QG1 10 PHE QE 4.99 #peak 298 9 VAL QG2 10 PHE QE 4.99 #peak 299 11 ALA HA 12 PRO HG2 5.21 #peak 304 11 ALA HA 12 PRO HG3 5.21 #peak 305 13 ILE QG2 14 CYSS HA 4.20 #peak 308 5 CYSS HA 9 VAL HA 4.33 #peak 311 5 CYSS HA 9 VAL QG2 4.99 #peak 313 5 CYSS HA 9 VAL QG1 4.99 #peak 314 3 ILE QG2 4 ASP HA 4.47 #peak 315 7 VAL HA 9 VAL QG1 5.50 #peak 320 7 VAL HA 9 VAL QG2 5.50 #peak 321 4 ASP HB3 7 VAL QG1 5.50 #peak 322 9 VAL QG2 14 CYSS HB3 5.31 #peak 323 9 VAL QG1 14 CYSS HB3 5.31 #peak 325 2 ARG HA 2 ARG QD 5.24 #peak 331 15 ARG H 15 ARG QG 3.90 #peak 198 11 ALA HA 14 CYSS H 5.50 #peak 340 11 ALA H 14 CYSS H 4.93 #peak 341 7 VAL HA 8 PHE QD 5.50 #peak 342 3 ILE H 13 ILE QG2 5.02 #peak 346 3 ILE HA 4 ASP HB3 5.07 #peak 353 12 PRO HA 15 ARG QD 4.93 #peak 354 1 ARG HA 1 ARG QD 5.50 #peak 355 10 PHE QD 11 ALA HA 5.19 #peak 359 15 ARG H 15 ARG HB3 3.93 #peak 360 8 PHE H 8 PHE HB2 3.57 #peak 361 8 PHE HA 8 PHE QE 4.46 #peak 362 12 PRO HB3 13 ILE H 4.39 #peak 363 6 LYS H 6 LYS HB3 3.86 #peak 364 6 LYS HA 9 VAL QG1 5.21 #peak 135 13 ILE HA 13 ILE HG12 3.94 #peak 369 13 ILE HA 13 ILE HG13 3.94 #peak 370 13 ILE HA 13 ILE HB 3.00 #peak 373 15 ARG HA 15 ARG QG 3.88 #peak 376 2 ARG HA 2 ARG QG 4.03 #peak 377 11 ALA QB 12 PRO HD2 4.00 #peak 129 11 ALA QB 13 ILE H 3.86 #peak 395 11 ALA QB 14 CYSS H 4.02 #peak 396 11 ALA QB 12 PRO HD3 4.00 #peak 130 3 ILE HA 3 ILE QG2 3.67 #peak 18 3 ILE HA 3 ILE QD1 4.26 #peak 19 11 ALA HA 12 PRO HD2 3.80 #peak 401 9 VAL QG2 11 ALA H 5.50 #peak 429 7 VAL QG2 8 PHE QE 5.03 #peak 436 7 VAL QG2 8 PHE QD 4.64 #peak 437 10 PHE H 10 PHE QD 4.07 #peak 442 8 PHE QD 10 PHE H 5.18 #peak 443 8 PHE H 9 VAL H 4.51 #peak 444 9 VAL HA 11 ALA H 4.79 #peak 115 13 ILE HA 17 VAL H 5.37 #peak 451 15 ARG HA 17 VAL H 4.74 #peak 452 3 ILE HA 4 ASP H 3.05 #peak 14 12 PRO HB2 13 ILE H 4.39 #peak 154 8 PHE HB3 10 PHE H 5.23 #peak 461 8 PHE HB2 10 PHE H 5.18 #peak 462 15 ARG HA 16 GLY H 3.27 #peak 465 8 PHE H 8 PHE QD 3.90 #peak 467 3 ILE H 3 ILE QG1 3.64 #peak 15 3 ILE QG1 4 ASP H 4.42 #peak 32 3 ILE QG1 8 PHE QD 4.55 #peak 262 4 ASP HA 7 VAL QQG 5.18 #peak 316 4 ASP HB2 7 VAL QQG 4.95 #peak 328 4 ASP HB3 7 VAL QQG 4.16 #peak 209 5 CYSS HA 9 VAL QQG 4.38 #peak 314 5 CYSS HB2 17 VAL QQG 5.21 #peak 319 6 LYS H 6 LYS QB 3.28 #peak 55 6 LYS H 6 LYS QG 3.91 #peak 60 6 LYS H 7 VAL QQG 4.60 #peak 344 6 LYS HA 9 VAL QQG 4.28 #peak 135 6 LYS QG 7 VAL H 5.25 #peak 73 7 VAL H 7 VAL QQG 3.78 #peak 72 7 VAL HA 7 VAL QQG 3.10 #peak 67 7 VAL HA 9 VAL QQG 4.68 #peak 320 7 VAL QQG 8 PHE HA 4.77 #peak 312 7 VAL QQG 8 PHE HB3 5.44 #peak 466 7 VAL QQG 8 PHE QD 3.90 #peak 266 7 VAL QQG 8 PHE QE 4.04 #peak 267 7 VAL QQG 9 VAL H 5.44 #peak 99 8 PHE H 9 VAL QQG 5.31 #peak 86 9 VAL QQG 10 PHE H 4.06 #peak 103 9 VAL QQG 10 PHE QD 3.99 #peak 98 9 VAL QQG 10 PHE QE 4.22 #peak 299 11 ALA H 12 PRO QD 4.53 #peak 117 11 ALA HA 12 PRO QB 5.22 #peak 306 11 ALA HA 12 PRO QG 4.43 #peak 304 11 ALA HA 12 PRO QD 3.08 #peak 401 12 PRO QB 13 ILE H 3.60 #peak 363 12 PRO QG 13 ILE H 4.65 #peak 457 12 PRO QD 13 ILE H 4.13 #peak 155 13 ILE HA 13 ILE QG1 3.24 #peak 370 13 ILE QG1 14 CYSS H 3.95 #peak 164 14 CYSS HB2 17 VAL QQG 4.91 #peak 318 15 ARG H 15 ARG QB 3.34 #peak 360 17 VAL H 17 VAL QQG 3.40 #peak 230 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 11.0082 ppm . . . 4.694 . . 31054 1 2 . . H 1 H . 'not observed' 11.0082 ppm . . . 4.694 . . 31054 1 stop_ save_